Structure of PDB 7kz5 Chain A Binding Site BS01

Receptor Information
>7kz5 Chain A (length=439) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTTISGHSKDNLALLKCLQGETKEKEFEISNVLPNHKMKEKLFRENKLK
IDIDIEKDIFNYSRKNIQKIEFMPVNRLISQSEIDGIIGTLKEVLPTGQF
TSGPFSKKLEEVIGDYLNKKYVIATSSGTDALMVSLLSIGIQPGDEVIMP
ANSFAATENAVLAIGAKPVFVDIDHKSYCIDPLKIEEAITQKTKCILPVH
LYGKQCDMKRIREIADVYQLRIIEDACQAIGSSNLGEYGDIIILSFNPYK
NFGVCGKAGAIVTNNENLAIRCNQYSYHGFEVDKKNKKVLDFGFNSKIDN
LQAAIGLERIKFLSYNNLKRVFLAQRYIRNLKELEDRELIKLPRMTEDNV
WHLFPIRIINGRRDEVKNKLYQLYNIETDIYYPVLSHKHNTKLVKKNYMQ
DTLLNTEQVHKEILHLPLHPNMLLEEQNFVLEGLINVNK
Ligand information
Ligand IDO1G
InChIInChI=1S/C14H22N2O13P2/c1-6-11(17)8(7(2-15-6)4-27-30(21,22)23)3-16-10-12(18)9(5-28-31(24,25)26)29-14(20)13(10)19/h2-3,9-10,12-14,17-20H,4-5H2,1H3,(H2,21,22,23)(H2,24,25,26)/b16-3+/t9-,10+,12-,13-,14+/m1/s1
InChIKeyQZSIYKBKRPMGJB-ZKLPQXMUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)O)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O)COP(=O)(O)O)O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2[CH](O)[CH](O)O[CH](CO[P](O)(O)=O)[CH]2O)c1O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@H]2O)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(O)O)C
FormulaC14 H22 N2 O13 P2
Name3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-D-glucose;
3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000098209310
PDB chain7kz5 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kz5 Snapshots along the catalytic path of KabA, a PLP-dependent aminotransferase required for kanosamine biosynthesis in Bacillus cereus UW85.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G132 T133 F158 A160 D229 C231 Q232 S249 N251 Y253 K254 Y386
Binding residue
(residue number reindexed from 1)		G128 T129 F154 A156 D225 C227 Q228 S245 N247 Y249 K250 Y382
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.1: aspartate transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kz5, PDBe:7kz5, PDBj:7kz5
PDBsum7kz5
PubMed33984505
UniProtC0JRF5

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